Quantum instanton approximation for thermal rate constants of chemical reactions

William H. Miller; Yi Zhao; Michele Ceotto; Sandy Yang

doi:10.1063/1.1580110

Quantum instanton approximation for thermal rate constants of chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.1580110 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1329-1342 ◽

Cited By ~ 139

Author(s):

William H. Miller ◽

Yi Zhao ◽

Michele Ceotto ◽

Sandy Yang

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Thermal Rate Constants ◽

Quantum Instanton

Download Full-text

Path integral calculation of thermal rate constants within the quantum instanton approximation: Application to the H+CH4→H2+CH3 hydrogen abstraction reaction in full Cartesian space

The Journal of Chemical Physics ◽

10.1063/1.1641006 ◽

2004 ◽

Vol 120 (7) ◽

pp. 3100-3107 ◽

Cited By ~ 86

Author(s):

Yi Zhao ◽

Takeshi Yamamoto ◽

William H. Miller

Keyword(s):

Path Integral ◽

Rate Constants ◽

Hydrogen Abstraction ◽

Cartesian Space ◽

Thermal Rate Constants ◽

Abstraction Reaction ◽

Quantum Instanton ◽

Hydrogen Abstraction Reaction

Download Full-text

A combined quantum‐classical dynamics method for calculating thermal rate constants of chemical reactions in solution

The Journal of Chemical Physics ◽

10.1063/1.462316 ◽

1992 ◽

Vol 96 (11) ◽

pp. 8136-8142 ◽

Cited By ~ 17

Author(s):

Thanh N. Truong ◽

J. Andrew McCammon ◽

Donald J. Kouri ◽

David K. Hoffman

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Classical Dynamics ◽

Thermal Rate Constants ◽

Dynamics Method

Download Full-text

Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.437394 ◽

1979 ◽

Vol 70 (12) ◽

pp. 5921-5922 ◽

Cited By ~ 12

Author(s):

Joni C. Gray ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Detailed Balance ◽

Trajectory Calculations ◽

Thermal Rate Constants

Download Full-text

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions

The Journal of Chemical Physics ◽

10.1063/1.1666064 ◽

2004 ◽

Vol 120 (14) ◽

pp. 6356-6362 ◽

Cited By ~ 34

Author(s):

Michele Ceotto ◽

William H. Miller

Keyword(s):

Rate Constants ◽

Thermal Rate Constants ◽

Quantum Instanton

Download Full-text

Theoretical calculations of the thermal rate constants for the gas-phase chemical reactions hydrogen atom + ammonia .dblarw. hydrogen + amidogen and deuterium atom + ammonia-d3 .dblarw. deuterium + amidogen-d2

The Journal of Physical Chemistry ◽

10.1021/j100381a029 ◽

1990 ◽

Vol 94 (18) ◽

pp. 7096-7106 ◽

Cited By ~ 44

Author(s):

Bruce C. Garrett ◽

Michael L. Koszykowski ◽

Carl F. Melius ◽

Michael. Page

Keyword(s):

Hydrogen Atom ◽

Gas Phase ◽

Chemical Reactions ◽

Rate Constants ◽

Theoretical Calculations ◽

Deuterium Atom ◽

Thermal Rate Constants ◽

Phase Chemical

Download Full-text

On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation

The Journal of Chemical Physics ◽

10.1063/1.1641005 ◽

2004 ◽

Vol 120 (7) ◽

pp. 3086-3099 ◽

Cited By ~ 68

Author(s):

Takeshi Yamamoto ◽

William H. Miller

Keyword(s):

Path Integral ◽

Rate Constants ◽

Integral Evaluation ◽

Thermal Rate Constants ◽

Quantum Instanton

Download Full-text

Quantum instanton evaluation of the thermal rate constants and kinetic isotope effects for SiH4+H→SiH3+H2 reaction in full Cartesian space

The Journal of Chemical Physics ◽

10.1063/1.2714510 ◽

2007 ◽

Vol 126 (11) ◽

pp. 114307 ◽

Cited By ~ 17

Author(s):

Wenji Wang ◽

Shulu Feng ◽

Yi Zhao

Keyword(s):

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Cartesian Space ◽

Kinetic Isotope ◽

Thermal Rate Constants ◽

Quantum Instanton

Download Full-text

Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems

The Journal of Chemical Physics ◽

10.1063/1.476447 ◽

1998 ◽

Vol 108 (23) ◽

pp. 9726-9736 ◽

Cited By ~ 310

Author(s):

Haobin Wang ◽

Xiong Sun ◽

William H. Miller

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Molecular Systems ◽

Thermal Rate Constants ◽

Semiclassical Approximations

Download Full-text

Accurate and approximate thermal rate constants for polyatomic chemical reactions

Physica Scripta ◽

10.1088/0031-8949/76/3/n05 ◽

2007 ◽

Vol 76 (3) ◽

pp. C36-C41 ◽

Cited By ~ 3

Author(s):

Gunnar Nyman

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Thermal Rate Constants

Download Full-text

Numerical integration of systems of differential equations of complex chemical reactions with any ratios of the rate constants

Transactions of the Faraday Society ◽

10.1039/tf9686401877 ◽

1968 ◽

Vol 64 ◽

pp. 1877

Author(s):

F. A. Melamed ◽

L. S. Polak ◽

Yu. L. Khait

Keyword(s):

Differential Equations ◽

Numerical Integration ◽

Chemical Reactions ◽

Rate Constants ◽

Complex Chemical ◽

Systems Of Differential Equations ◽

Complex Chemical Reactions

Download Full-text